3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

C24H21BrClN3O4 — CID 3708830

IUPAC3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2cccc(Br)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H21BrClN3O4/c1-32-22-11-17(7-10-21(22)33-15-16-5-8-20(26)9-6-16)13-28-29-23(30)14-27-24(31)18-3-2-4-19(25)12-18/h2-13H,14-15H2,1H3,(H,27,31)(H,29,30)
InChIKeySNNNWCVPHRCZFL-UHFFFAOYSA-N
MW530.81 g/mol
LogP4.57
Rot. Bonds9

About 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 3708830) has the molecular formula C24H21BrClN3O4 and a molecular weight of 530.81 g/mol. Its IUPAC name is 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID3708830
Molecular FormulaC24H21BrClN3O4
Molecular Weight530.81 g/mol
Exact Mass529.04
IUPAC Name3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2cccc(Br)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H21BrClN3O4/c1-32-22-11-17(7-10-21(22)33-15-16-5-8-20(26)9-6-16)13-28-29-23(30)14-27-24(31)18-3-2-4-19(25)12-18/h2-13H,14-15H2,1H3,(H,27,31)(H,29,30)
InChIKeySNNNWCVPHRCZFL-UHFFFAOYSA-N
XLogP4.57
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.81
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6034793
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
3,4-dichloro-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3803468
4-chloro-N-[2-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3285591
3-bromo-N-[2-[(2Z)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6283954
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-ethoxybenzamide
CID 3797207
N-[2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3976369
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 5225840
N-[2-[(2Z)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 6247391
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4121553

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 3708830) is 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is COc1cc(C=NNC(=O)CNC(=O)c2cccc(Br)c2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is SNNNWCVPHRCZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN3O4/c1-32-22-11-17(7-10-21(22)33-15-16-5-8-20(26)9-6-16)13-28-29-23(30)14-27-24(31)18-3-2-4-19(25)12-18/h2-13H,14-15H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 530.81 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3708830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).